ISDA: 5QHS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GQV

IUPAC Name: 1-methyl-3-oxidanyl-pyridin-2-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cccc[nH]1

InChI: InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

InChI Key: UBQKCCHYAOITMY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H7 N O2

Molecular weight: 125.125

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	1-methyl-3-oxidanyl-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C6H7NO2/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3
InChIKey	InChI	1.03	QUKDWRYJPHUXQR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=CC=C(O)C1=O
SMILES	CACTVS	3.385	CN1C=CC=C(O)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1C=CC=C(C1=O)O
SMILES	OpenEye OEToolkits	2.0.6	CN1C=CC=C(C1=O)O

Chemical Database Mapping